4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol

C22H26F2N2O6 — CID 178014988

IUPAC4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol
SMILESCN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(O)c12.FC(F)Oc1cccc2c1CCC2
InChIInChI=1S/C12H16N2O5.C10H10F2O/c1-14(2)12(18,19)11(16,17)7-6-13-8-4-3-5-9(15)10(7)8;11-10(12)13-9-6-2-4-7-3-1-5-8(7)9/h3-6,13,15-19H,1-2H3;2,4,6,10H,1,3,5H2
InChIKeyQPBHWVXZFHXPPV-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.99
Rot. Bonds5

About 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol

4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol (PubChem CID 178014988) has the molecular formula C22H26F2N2O6 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol.

Molecular Properties

Compound Name4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol
PubChem CID178014988
Molecular FormulaC22H26F2N2O6
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol
SMILESCN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(O)c12.FC(F)Oc1cccc2c1CCC2
InChIInChI=1S/C12H16N2O5.C10H10F2O/c1-14(2)12(18,19)11(16,17)7-6-13-8-4-3-5-9(15)10(7)8;11-10(12)13-9-6-2-4-7-3-1-5-8(7)9/h3-6,13,15-19H,1-2H3;2,4,6,10H,1,3,5H2
InChIKeyQPBHWVXZFHXPPV-UHFFFAOYSA-N
XLogP1.99
TPSA129.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate
CID 170759980
1,3,4,5-tetrahydrobenzo[cd]indole
CID 13123297
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine
CID 146397594
(4-hydroxy-1H-indol-3-yl)-pyrrolidin-2-ylmethanediol
CID 156821025
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide
CID 82083468
4-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 126626843
1-[3-(2,3-dihydro-1H-inden-4-yloxy)butan-2-yl]-3-methylurea
CID 59734425
N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133161578
(2R)-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100734384
4-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentan-3-one
CID 39349304
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
2,3-dihydro-1H-inden-4-amine;N,N-dimethylmethanamine
CID 174754573

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol?
The IUPAC name of 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol (CID 178014988) is 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol.
What is the SMILES notation for 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol?
The canonical SMILES for 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol is CN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(O)c12.FC(F)Oc1cccc2c1CCC2.
What is the InChIKey of 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol?
The InChIKey is QPBHWVXZFHXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C10H10F2O/c1-14(2)12(18,19)11(16,17)7-6-13-8-4-3-5-9(15)10(7)8;11-10(12)13-9-6-2-4-7-3-1-5-8(7)9/h3-6,13,15-19H,1-2H3;2,4,6,10H,1,3,5H2.
What are the key properties of 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol?
4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol has a molecular weight of 452.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2,3-dihydro-1H-indene;1-(dimethylamino)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,1,2,2-tetrol is sourced from PubChem (CID 178014988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).